CID 71587951

Phloridzinyl glucoside

Structural Information

Molecular Formula
C27H34O15
SMILES
C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C27H34O15/c28-9-17-20(33)22(35)24(37)26(41-17)39-10-18-21(34)23(36)25(38)27(42-18)40-16-8-13(30)7-15(32)19(16)14(31)6-3-11-1-4-12(29)5-2-11/h1-2,4-5,7-8,17-18,20-30,32-38H,3,6,9-10H2/t17-,18-,20-,21-,22+,23+,24-,25-,26+,27-/m1/s1
InChIKey
ASKCMMHSAOJPRX-BYJQLNSESA-N
Compound name
1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.18976 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.19704 232.6
[M+Na]+ 621.17898 235.9
[M-H]- 597.18248 228.2
[M+NH4]+ 616.22358 233.5
[M+K]+ 637.15292 231.3
[M+H-H2O]+ 581.18702 221.8
[M+HCOO]- 643.18796 235.5
[M+CH3COO]- 657.20361 239.6
[M+Na-2H]- 619.16443 255.9
[M]+ 598.18921 239.7
[M]- 598.19031 239.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.